Docking Study
Mostrando 1-12 de 153 artigos, teses e dissertações.
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1. Natural and Semisynthetic Triterpenes from Combretum leprosum Mart. with Antiplasmodial Activity
Malaria is responsible for thousands of deaths each year. Currently, artemisinin combination therapy (ACT) is used as first-choice medication against the disease. However, the emergence of resistant strains prompts the search for alternative compounds. The present study aimed to investigate the antiplasmodial activities of natural triterpenes (compounds 1 an
Journal of the Brazilian Chemical Society. Publicado em: 2022
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2. Anti-Hyperglycemic Activities, Molecular Docking and Structure-Activity Relationships (SARs) Studies of Endiandric Acids and Kingianins from Endiandra kingiana
Diabetes has become a severe chronic disease worldwide with patients significantly increasing daily. Due to the side effects of insulin and oral hypoglycaemic agents employed in diabetes treatment, scientists are working hard to develop alternative approaches from natural plants that inhibit α-amylase and α-glucosidase. Consequently, by performing a phytoc
Journal of the Brazilian Chemical Society. Publicado em: 2022
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3. DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2
A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well as the molecular affinity for the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The drugs were submitted to density functional theory calculations to optimize structures and predict binding preferences. The optimized
J. Braz. Chem. Soc.. Publicado em: 2021-08
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4. Inhibitory effects of L-3-phenyllacitc acid on the activity of mushnroom pholyphenol oxidase
Abstract Polyphenol oxidase is the popular enzyme involved in fruit-vegetable browning and melanin synthesis. In the present paper, L-3-phenyllactic acid, a natural bacteriostatic substance, was investigated as an inhibitor of polyphenol oxidase. The results were demonstrated that the residual enzyme activity of polyphenol oxidase decreased gradually with th
Food Sci. Technol. Publicado em: 2021-06
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5. Synthesis, in silico Study and Antileishmanial Evaluation of New Selenides Derived from 7-Chloro-quinoline and N-Phenylacetamides
This study describes a virtual screening performed for two series of selenides (28 compounds), derived from N-phenylacetamides chlorides and 7-chloro-quinoline, to determine their potential for leishmanicidal activity against Leishmania amazonensis and Leishmania donovani. Seven compounds were predicted as potential leishmanicides; therefore, they were synth
J. Braz. Chem. Soc.. Publicado em: 2021-04
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6. Inhibition of Acetylcholinesterase by Coumarin-Linked Amino Acids Synthetized via Triazole Associated with Molecule Partition Coefficient
A previous study for the identification of acetylcholinesterase (AChE) inhibitors demonstrated that the hybrid between tyrosol, the 1,2,3-triazole nucleus, and the coumarin group, namely 7-({1-[2-(4-hydroxyphenyl)ethyl]-1H-1,2,3-triazol-4-yl}methoxy)-4-methyl-2H-chromen-2-one (10), has a high enzyme inhibitory activity. Here, we synthesized analogues of 10 v
J. Braz. Chem. Soc.. Publicado em: 2021-03
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7. Agradecimentos aos Pareceristas ad hoc do volume 18 (ano 2020)
According to the World Health Organization (WHO), Chagas disease (CD), whose etiological agent is the Trypanosoma cruzi (T. cruzi) parasite, affects about eight million people, mainly in Latin America. The cruzain enzyme is highlighted among the main biological targets, since it is the most abundant of the cysteine protease class from T. cruzi and is involve
Trab. educ. saúde. Publicado em: 2021-01
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8. Molecular Modelling Study of Heteroarylamide/Sulfonamide Compounds with Antitrypanosomal Activity
According to the World Health Organization (WHO), Chagas disease (CD), whose etiological agent is the Trypanosoma cruzi (T. cruzi) parasite, affects about eight million people, mainly in Latin America. The cruzain enzyme is highlighted among the main biological targets, since it is the most abundant of the cysteine protease class from T. cruzi and is involve
J. Braz. Chem. Soc.. Publicado em: 2021-01
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9. What is the best Cardiovascular Risk Score for the Brazilian Population?
Malaria, a parasitic infection caused by Plasmodium falciparum, is a serious global public health problem. The enzyme enoyl-acyl carrier protein (ACP) reductase present in a limiting step in the biosynthesis of fatty acids type II was used to search for novel molecules with potential inhibitor by virtual screening techniques. A flavonoid library obtained in
Int. J. Cardiovasc. Sci.. Publicado em: 2020-12
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10. Identification of Flavonoids as Inhibitors of Plasmodium falciparum Enoyl-ACP Reductase by Hierarchical Virtual Screening
Malaria, a parasitic infection caused by Plasmodium falciparum, is a serious global public health problem. The enzyme enoyl-acyl carrier protein (ACP) reductase present in a limiting step in the biosynthesis of fatty acids type II was used to search for novel molecules with potential inhibitor by virtual screening techniques. A flavonoid library obtained in
J. Braz. Chem. Soc.. Publicado em: 2020-12
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11. Identification of Potential Inhibitors of Severe Acute Respiratory Syndrome-Related Coronavirus 2 (SARS-CoV-2) Main Protease from Non-Natural and Natural Sources: A Molecular Docking Study
So far, there is neither a vaccine nor a specific antiviral drug to prevent or treat COVID-19 (coronavirus disease) infection. Recent studies have been done to investigate the capacity of human immunodeficiency virus type 1 (HIV-1) protease inhibitors be used in the treatment of COVID-19 patients. Some of those drugs have shown to be promising. Natural chemi
J. Braz. Chem. Soc.. Publicado em: 2020-12
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12. New Synthetic Quinolines as Cathepsin K Inhibitors
Cathepsin K is a papain-like cysteine protease and is responsible for collagen degradation in bone tissue and thus represents an important target for the development of new therapies for treating diseases such as osteoporosis. Quinolines are an important class of heterocyclic molecular leads with a great pharmacological potential and represent a relevant sca
J. Braz. Chem. Soc.. Publicado em: 2020-08